785 papers
This collection explores the fascinating intersection where the laws of physics meet the complex machinery of chemistry. Here, researchers investigate how quantum mechanics governs molecular bonds, how light interacts with matter at the atomic scale, and how fundamental forces shape chemical reactions. It is a realm where abstract mathematical models collide with tangible substances to reveal the hidden mechanisms driving our material world.
On Gist.Science, we process every new preprint in this category directly from arXiv to make these discoveries accessible to everyone. Whether you are a seasoned expert or a curious reader, you will find both plain-language explanations and detailed technical summaries for each paper. Below are the latest contributions from the community pushing the boundaries of physical chemistry.
This paper presents an information-theoretic framework using entropy measures and J-divergence to assess and benchmark atomic and molecular electron densities across various physical scenarios, offering insights for selecting optimal reference determinants and guiding the development of new density functionals.
This paper presents a microscopic modeling framework for pump-probe spectroscopy that extracts spatially resolved transport properties of molecular polaritons, revealing how molecular dephasing and dark exciton populations drive sub-group-velocity transport and velocity renormalization across the polariton dispersion.
This chapter presents a unified descriptor-based framework for low-valent Group 13 fragments (Al(I), Ga(I), In(I)) as neutral L-type metalloligands to transition metals, contrasting their tunable donor-acceptor properties and synthetic accessibility with the limited L-type behavior of Tl(I) to guide the rational design of heterometallic platforms for small-molecule activation and cooperative catalysis.
The paper introduces SCULPT, an interactive web-based machine learning platform that utilizes advanced techniques like UMAP and adaptive confidence scoring to analyze high-dimensional multi-particle coincidence data from COLTRIMS experiments, thereby enabling efficient discovery of rare events and correlations in atomic and molecular physics.
Although physically connected, modeling static and dynamic charges independently proves more practical than using coupled approaches with environment-dependent screening, as the latter offers negligible accuracy gains while incurring higher computational costs.
This study resolves contradictory experimental findings on exciton-exciton annihilation (EEA) in disordered molecular systems by demonstrating that strong light-matter coupling enhances EEA rates in low-mobility systems through exciton delocalization, while potentially suppressing them in high-mobility systems due to competing photon leakage channels.
This study demonstrates that magnetite synthesized under realistic prebiotic conditions exhibits unique magnetic domain states that, through the chiral-induced spin selectivity effect, can irreversibly re-magnetize upon interacting with homochiral compounds, thereby providing a robust mechanism for amplifying and preserving the chiral bias necessary for the emergence of biomolecular homochirality on early Earth.
This paper proposes a fully quantum multiphonon up-pumping model based on a derived quantum master equation to elucidate how shocked phonon environments drive coherent energy transfer from low-frequency doorway modes to high-frequency molecular vibrations in energetic materials.
This paper introduces nb-UiO-FF, a novel partially reactive force field that accurately models the structural, mechanical, and defect properties of the UiO-66 metal-organic framework and enables molecular dynamics simulations of its solvothermal synthesis and self-assembly mechanisms.
The authors propose a neural network-based universal solver for the hierarchical equations of motion that efficiently simulates non-Markovian dissipative quantum dynamics without time-consuming iterations, demonstrating its accuracy through applications to the Fenna-Matthews-Olson complex's population dynamics and nonlinear spectra.